4a-methyl-1-(4-methylphenyl)-5-(3-phenylpropyl)-4,5,6,7-tetrahydrocyclopenta[f]indazole

C27H30N2 — CID 142819418

IUPAC4a-methyl-1-(4-methylphenyl)-5-(3-phenylpropyl)-4,5,6,7-tetrahydrocyclopenta[f]indazole
SMILESCc1ccc(-n2ncc3c2C=C2CCC(CCCc4ccccc4)C2(C)C3)cc1
InChIInChI=1S/C27H30N2/c1-20-11-15-25(16-12-20)29-26-17-24-14-13-23(27(24,2)18-22(26)19-28-29)10-6-9-21-7-4-3-5-8-21/h3-5,7-8,11-12,15-17,19,23H,6,9-10,13-14,18H2,1-2H3
InChIKeyPZWYDLRUWMRCLN-UHFFFAOYSA-N
MW382.55 g/mol
LogP6.56
Rot. Bonds5

About 4a-methyl-1-(4-methylphenyl)-5-(3-phenylpropyl)-4,5,6,7-tetrahydrocyclopenta[f]indazole

4a-methyl-1-(4-methylphenyl)-5-(3-phenylpropyl)-4,5,6,7-tetrahydrocyclopenta[f]indazole (PubChem CID 142819418) has the molecular formula C27H30N2 and a molecular weight of 382.55 g/mol. Its IUPAC name is 4a-methyl-1-(4-methylphenyl)-5-(3-phenylpropyl)-4,5,6,7-tetrahydrocyclopenta[f]indazole.

Molecular Properties

Compound Name4a-methyl-1-(4-methylphenyl)-5-(3-phenylpropyl)-4,5,6,7-tetrahydrocyclopenta[f]indazole
PubChem CID142819418
Molecular FormulaC27H30N2
Molecular Weight382.55 g/mol
Exact Mass382.24
IUPAC Name4a-methyl-1-(4-methylphenyl)-5-(3-phenylpropyl)-4,5,6,7-tetrahydrocyclopenta[f]indazole
SMILESCc1ccc(-n2ncc3c2C=C2CCC(CCCc4ccccc4)C2(C)C3)cc1
InChIInChI=1S/C27H30N2/c1-20-11-15-25(16-12-20)29-26-17-24-14-13-23(27(24,2)18-22(26)19-28-29)10-6-9-21-7-4-3-5-8-21/h3-5,7-8,11-12,15-17,19,23H,6,9-10,13-14,18H2,1-2H3
InChIKeyPZWYDLRUWMRCLN-UHFFFAOYSA-N
XLogP6.56
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.55
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-[2-(2-chlorophenyl)ethyl]-4a-methyl-1-(4-methylphenyl)-4,5,6,7-tetrahydrocyclopenta[f]indazole
CID 142819412
(1R)-1-[(4aR,5S)-4a-methyl-1-(4-methylphenyl)-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-2-phenylethanol
CID 142819548
(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5-(4-pyridin-2-ylbutyl)-4,5,6,7-tetrahydrocyclopenta[f]indazole
CID 58242824
(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5-pent-4-enyl-4,5,6,7-tetrahydrocyclopenta[f]indazole
CID 89326790
N-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl]-3,5-dimethyl-N-(3-phenylpropyl)-1,2-oxazol-4-amine
CID 70973347
(2S)-1-[(4aR,5R)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-3-(benzenesulfonyl)propan-2-ol;(2R)-1-[(4aR,5R)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-3-(benzenesulfonyl)propan-2-ol
CID 158904247
ethane;1-(4-fluorophenyl)-4a-methyl-5-(2-phenylsulfanylprop-2-enyl)-4,5,6,7-tetrahydrocyclopenta[f]indazole
CID 142819479
(R)-[(4aR,5S)-4a-methyl-1-(4-methylphenyl)-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-pyridin-4-ylmethanol
CID 142819447
2-[4a-methyl-1-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-1-(4-fluorophenyl)ethanol
CID 142819633
(1R)-2-[(5R)-4a-methyl-1-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-1-(4-fluorophenyl)ethanol
CID 142819570
(4aS,5R)-1-(4-fluorophenyl)-N,N,4a-trimethyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-amine
CID 58622938
(4aR,5S)-5-(azidomethyl)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole
CID 58980177

Frequently Asked Questions

What is the IUPAC name of 4a-methyl-1-(4-methylphenyl)-5-(3-phenylpropyl)-4,5,6,7-tetrahydrocyclopenta[f]indazole?
The IUPAC name of 4a-methyl-1-(4-methylphenyl)-5-(3-phenylpropyl)-4,5,6,7-tetrahydrocyclopenta[f]indazole (CID 142819418) is 4a-methyl-1-(4-methylphenyl)-5-(3-phenylpropyl)-4,5,6,7-tetrahydrocyclopenta[f]indazole.
What is the SMILES notation for 4a-methyl-1-(4-methylphenyl)-5-(3-phenylpropyl)-4,5,6,7-tetrahydrocyclopenta[f]indazole?
The canonical SMILES for 4a-methyl-1-(4-methylphenyl)-5-(3-phenylpropyl)-4,5,6,7-tetrahydrocyclopenta[f]indazole is Cc1ccc(-n2ncc3c2C=C2CCC(CCCc4ccccc4)C2(C)C3)cc1.
What is the InChIKey of 4a-methyl-1-(4-methylphenyl)-5-(3-phenylpropyl)-4,5,6,7-tetrahydrocyclopenta[f]indazole?
The InChIKey is PZWYDLRUWMRCLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2/c1-20-11-15-25(16-12-20)29-26-17-24-14-13-23(27(24,2)18-22(26)19-28-29)10-6-9-21-7-4-3-5-8-21/h3-5,7-8,11-12,15-17,19,23H,6,9-10,13-14,18H2,1-2H3.
What are the key properties of 4a-methyl-1-(4-methylphenyl)-5-(3-phenylpropyl)-4,5,6,7-tetrahydrocyclopenta[f]indazole?
4a-methyl-1-(4-methylphenyl)-5-(3-phenylpropyl)-4,5,6,7-tetrahydrocyclopenta[f]indazole has a molecular weight of 382.55 g/mol, XLogP of 6.56, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4a-methyl-1-(4-methylphenyl)-5-(3-phenylpropyl)-4,5,6,7-tetrahydrocyclopenta[f]indazole is sourced from PubChem (CID 142819418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).